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	hartrees
Energy at 0K	-715.978194
Energy at 298.15K	-715.972554
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1405	1349	207.35
2	A₁	846	812	34.68
3	A₁	455	437	30.84
4	E	987	948	207.91
4	E	987	948	207.90
5	E	445	427	40.50
5	E	445	427	40.50
6	E	310	298	0.19
6	E	310	298	0.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.154
O2	0.000	0.000	1.610
F3	0.000	1.384	-0.563
F4	1.199	-0.692	-0.563
F5	-1.199	-0.692	-0.563

	P1	O2	F3	F4	F5
P1		1.4557	1.5590	1.5590	1.5590
O2	1.4557		2.5764	2.5764	2.5764
F3	1.5590	2.5764		2.3976	2.3976
F4	1.5590	2.5764	2.3976		2.3976
F5	1.5590	2.5764	2.3976	2.3976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.392	O2	P1	F4	117.392
O2	P1	F5	117.392	F3	P1	F4	100.515
F3	P1	F5	100.515	F4	P1	F5	100.515

All results from a given calculation for F₃PO (Phosphoryl fluoride)

using model chemistry: G3B3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	1.299	1.069	3.773	0.965
2	O	-0.468	-0.514	-1.422	-0.481
3	F	-0.277	-0.185	-0.784	-0.161
4	F	-0.277	-0.185	-0.784	-0.162
5	F	-0.277	-0.185	-0.784	-0.161

	x	y	z	Total
	0.000	0.000	-1.682	1.682
CHELPG	0.000	-0.001	-1.684	1.684
AIM	0.000	0.000	0.062	0.062
ESP	-0.002	0.002	-1.694	1.694

<r²>	101.859
(<r²>)^1/2	10.093

All results from a given calculation for F3PO (Phosphoryl fluoride)

using model chemistry: G3B3

States and conformations

All results from a given calculation for F₃PO (Phosphoryl fluoride)